Molecular modeling of interactions between heavy crude oil and the soil organic matter coated quartz surface

Chemosphere
Guozhong WuDaoyi Chen

Abstract

Molecular dynamic (MD) simulation was applied to evaluate the mobility, diffusivity and partitioning of SARA (saturates, aromatics, resins, asphaltenes) fractions of heavy crude oil on soil organic matter (SOM) coated quartz surface. Four types of SOM were investigated including Leonardite humic acid, Temple-Northeastern-Birmingham humic acid, Chelsea soil humic acid and Suwannee river fulvic acid. The SOM aggregation at oil-quartz interface decreased the adsorption of SARA on the quartz surface by 13-83%. Although the SOM tended to promote asphaltenes aggregation, the overall mobility of SARA was significantly greater on SOM-quartz complex than on pure quartz. Particularly, the diffusion coefficient of asphaltenes and resins increased by up to one-order of magnitude after SOM addition. The SOM increased the overall oil adsorption capacity but also mobilized SARA by driving them from the viscous oil phase and rigid quartz to the elastic SOM. This highlighted the potential of SOM addition for increasing the bioavailability of heavy crude oil without necessarily increasing the environmental risks. The MD simulation was demonstrated to be helpful for interpreting the role of SOM and the host oil phase for the adsorption and partit...Continue Reading

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Citations

Jul 17, 2016·Journal of Colloid and Interface Science·Valeska Gonzalez, Spencer E Taylor
Apr 26, 2017·Environmental Science & Technology·Drazen PetrovChris Oostenbrink
May 1, 2020·Environmental Science and Pollution Research International·Nan ZhaoHao Ling
Oct 13, 2020·European Journal of Soil Science·Drazen PetrovChris Oostenbrink
Nov 16, 2020·Environmental Science and Pollution Research International·Julian E B CastiblancoAlberto Wisniewski
Apr 13, 2021·Chemosphere·Jinlan XuZhengli Yang
Nov 7, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Qi MengGuozhong Wu
Nov 18, 2018·Environmental Science & Technology·Hongru FengJianjie Fu
Dec 28, 2018·The Journal of Physical Chemistry. B·Xianqiong TangYong Pei
Oct 6, 2021·Scientific Reports·Mohammadali Ahmadi, Zhangxin Chen

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